VMD-L Mailing List

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Tue Feb 26 2019 - 11:10:38 CST

Hi,

I don't think that's directly implemented, but I recommend the following
trick: in a first pass over the trajectory, use a script to move one atom
from each molecule to the position of the molecule's center of mass. Then
use measure gofr on those atoms.

Best,
Jerome

On Tue, 26 Feb 2019 at 17:52, alberto <voodoo.bender_at_gmail.com> wrote:

> Hi,
> I would calculate RDF of THF molecules: I defined same THF molecule as
> single fragment.
> Is there a possibility with VMD to extract the RDF between THF molecules
> using center of mass of every molecule?
>
> regards
>
> Alberto
>